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PUBCHEM-ZINC03870756

 MMsINC code: MMs03079859
Type: Neutral
Formula: C11H16N2O3
SMILES:   OC1C(NC(CO)C1O)c1ccc(N)cc1
InChI:   InChI=1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -0.38748  SlogP: -0.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109882  Sterimol/B1: 2.097  Sterimol/B2: 2.94757  Sterimol/B3: 4.81194
  Sterimol/B4: 5.33941  Sterimol/L: 12.8575 
 
 Surface and Volume Properties
  Accessible surface: 430.519  Positive charged surface: 319.595  Negative charged surface: 110.924  Volume: 213.125
  Hydrophobic surface: 224.306  Hydrophilic surface: 206.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03079860
PUBCHEM-ZINC03870756